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This website is devoted to being a place where users can share and find all things related to ESTEST. Articles written by the developers and users showcase applications of the ESTEST framework in science, visualization, data management, and much more. The feed aggregator provides up-to-date links to projects using ESTEST done by different groups and individuals worldwide. We hope visitors to this website will discover uses for ESTEST and give back their experience for others to see.

Case Study: Carbon Nanotbues (CNT)

Case Study: S22 Dataset

We compare interaction energies calculated for the S22 dataset compiled by Jurecka et al. using the Abinit, Qbox, Quantum Espresso, and Siesta codes. In addition, we compare to published results by Zhao & Truhlar using Gaussian 03. Our study focuses on DFT codes using the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functional.

Introduction

The energy_versus_ecut_plot plugin provides a specialized tool to examine the relationship between the Ecut parameter and energy values reported for a number of simulation datasets. This plugin expects the user to specify a list of UR XML documents by their UUID. These documents can be partitioned into one or more datasets of equal size which will be grouped in the resulting tables and plot. For example, if the comma separated list of UUIDs contains 20 documents and the user specifies 2 datasets then each group of 10 simulations form a dataset.

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This article is a case study for collaboration within the release version of ESTEST 1.0. Lets join Yuna & Gary as they try to collaborate using ESTEST to verify and study the S22 dataset with simulations run by Qbox and Quantum Espresso

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Energy Versus Volume Fit Plugin

The energy versus volume fit plugin calculates the non-linear fit of the Murnaghan Equation of State for a series of UR XML documents containing a sequence of total energy calculations for varying unit cell dimensions. Datasets are comprised of individual UR XML documents that have a definite unit cell volume and total energy. The fits of multiple datasets can be compared side-by-side on the same plot output. Also output is a table of the fit parameters including the equilibrium volume and bulk modulus.

Density of States Plugin

The density of states plugin calculates the total density of states for each spin in any number of UR XML documents subject to comparison. Eigenvalues data are taken from the spectrum elements in UR XML documents. Users should set the fermi energy level, eigenvalue energy bounds, the broadening coefficient η, and the convolution function (Gaussian or Lorentzian).

Abinit Tutorial Interatomic Distance of Hydrogens

A simple tutorial we can investigate with ESTEST is taken from the ABINIT webpages is the calculation of the interatomic distance between two hydrogen atoms and looking at the total energy to estimate the optimal bond length. The original ABINIT tutorial is Lesson 1.2